N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide

C17H18FN5O4S — CID 90372505

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccncc1F
InChIInChI=1S/C17H18FN5O4S/c1-17(2,21-16(24)10-6-7-20-8-11(10)18)9-27-13-5-3-4-12-14(13)15(19)23-28(25,26)22-12/h3-8,22H,9H2,1-2H3,(H2,19,23)(H,21,24)
InChIKeyTXVIOVNMRFYBQX-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.18
Rot. Bonds5

About N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 90372505) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide
PubChem CID90372505
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccncc1F
InChIInChI=1S/C17H18FN5O4S/c1-17(2,21-16(24)10-6-7-20-8-11(10)18)9-27-13-5-3-4-12-14(13)15(19)23-28(25,26)22-12/h3-8,22H,9H2,1-2H3,(H2,19,23)(H,21,24)
InChIKeyTXVIOVNMRFYBQX-UHFFFAOYSA-N
XLogP1.18
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide (CID 90372505) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccncc1F.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?
The InChIKey is TXVIOVNMRFYBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c1-17(2,21-16(24)10-6-7-20-8-11(10)18)9-27-13-5-3-4-12-14(13)15(19)23-28(25,26)22-12/h3-8,22H,9H2,1-2H3,(H2,19,23)(H,21,24).
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 90372505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).